1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea

C22H24BrN3O3 — CID 108889921

IUPAC1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccccc1NC(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C22H24BrN3O3/c1-22(2,3)17-7-4-5-8-18(17)25-21(29)24-11-6-12-26-19(27)15-10-9-14(23)13-16(15)20(26)28/h4-5,7-10,13H,6,11-12H2,1-3H3,(H2,24,25,29)
InChIKeyFEDLDMHCRFDOAU-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.55
Rot. Bonds5

About 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea

1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea (PubChem CID 108889921) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea
PubChem CID108889921
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Name1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccccc1NC(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C22H24BrN3O3/c1-22(2,3)17-7-4-5-8-18(17)25-21(29)24-11-6-12-26-19(27)15-10-9-14(23)13-16(15)20(26)28/h4-5,7-10,13H,6,11-12H2,1-3H3,(H2,24,25,29)
InChIKeyFEDLDMHCRFDOAU-UHFFFAOYSA-N
XLogP4.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate
CID 108889777
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108889964
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108889995
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-methylpropyl)urea
CID 108889727
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(dimethylamino)propyl]urea
CID 108889864
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(5-methyl-2-pyridinyl)urea
CID 108890031
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea
CID 108889863
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea
CID 108889731
2-[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]phenyl]acetic acid
CID 108889840
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
CID 108889918
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(3-butoxypropyl)urea
CID 108889738
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea
CID 108890011

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea?
The IUPAC name of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea (CID 108889921) is 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea.
What is the SMILES notation for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea?
The canonical SMILES for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea is CC(C)(C)c1ccccc1NC(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea?
The InChIKey is FEDLDMHCRFDOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-22(2,3)17-7-4-5-8-18(17)25-21(29)24-11-6-12-26-19(27)15-10-9-14(23)13-16(15)20(26)28/h4-5,7-10,13H,6,11-12H2,1-3H3,(H2,24,25,29).
What are the key properties of 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea?
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea has a molecular weight of 458.36 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-tert-butylphenyl)urea is sourced from PubChem (CID 108889921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).